#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/30/7223029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7223029
loop_
_publ_author_name
'Soman, Rahul'
'Subramaniam, Sujatha'
'Arunkumar, Chellaiah'
_publ_section_title
;
 Protonation and axial ligation intervened fluorescent turn-off sensing of
 picric acid in freebase and tin(IV) porphyrins
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA18310C
_journal_year                    2015
_chemical_formula_sum            'C57 H33 Cl3 N10 O14 Sn'
_chemical_formula_weight         1306.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-11-28 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.96
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.531
_cell_length_b                   9.691
_cell_length_c                   26.753
_cell_measurement_reflns_used    5757
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.3
_cell_volume                     5338.098
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23311
_diffrn_reflns_theta_full        24.93
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         4654
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0438P)²+12.9050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                3523
_reflns_number_total             4654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra18310c2.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        5338.1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7223029
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.01815(17) 0.9651(3) 0.39231(14) 0.0323(8) Uani 1 1 d . . .
C2 C -0.01930(19) 0.9567(4) 0.33497(15) 0.0453(9) Uani 1 1 d . . .
H2 H -0.0027 0.9464 0.3085 0.054 Uiso 1 1 calc R . .
C3 C -0.08225(18) 0.9660(4) 0.32528(15) 0.0449(10) Uani 1 1 d . . .
H3 H -0.1168 0.9618 0.2911 0.054 Uiso 1 1 calc R . .
C4 C -0.08716(16) 0.9833(3) 0.37616(13) 0.0321(8) Uani 1 1 d . . .
C5 C -0.14431(16) 0.9943(3) 0.38405(13) 0.0319(7) Uani 1 1 d . . .
C6 C -0.14861(15) 1.0137(3) 0.43460(13) 0.0320(7) Uani 1 1 d . . .
C7 C -0.20638(17) 1.0432(4) 0.44220(15) 0.0439(9) Uani 1 1 d . . .
H7 H -0.2481 1.0495 0.4147 0.053 Uiso 1 1 calc R . .
C8 C -0.18996(17) 1.0603(4) 0.49611(15) 0.0438(9) Uani 1 1 d . . .
H8 H -0.2184 1.0810 0.5123 0.053 Uiso 1 1 calc R . .
C9 C -0.12143(16) 1.0415(3) 0.52431(14) 0.0327(8) Uani 1 1 d . . .
C10 C 0.08560(16) 0.9512(4) 0.41940(14) 0.0319(8) Uani 1 1 d . . .
C11 C -0.20722(16) 0.9818(3) 0.33522(13) 0.0341(8) Uani 1 1 d . . .
C12 C -0.22521(18) 1.0749(4) 0.29270(14) 0.0419(9) Uani 1 1 d . . .
H12 H -0.1980 1.1483 0.2941 0.050 Uiso 1 1 calc R . .
C13 C -0.2838(2) 1.0593(5) 0.24779(15) 0.0500(10) Uani 1 1 d . . .
H13 H -0.2958 1.1228 0.2193 0.060 Uiso 1 1 calc R . .
C14 C -0.3241(2) 0.9513(5) 0.24491(17) 0.0559(11) Uani 1 1 d . . .
H14 H -0.3630 0.9407 0.2144 0.067 Uiso 1 1 calc R . .
C15 C -0.3067(2) 0.8590(5) 0.28717(18) 0.0589(12) Uani 1 1 d . . .
H15 H -0.3342 0.7860 0.2855 0.071 Uiso 1 1 calc R . .
C16 C -0.24842(18) 0.8737(4) 0.33228(16) 0.0500(10) Uani 1 1 d . . .
H16 H -0.2369 0.8104 0.3608 0.060 Uiso 1 1 calc R . .
C17 C 0.12200(16) 0.9227(4) 0.38486(14) 0.0339(8) Uani 1 1 d . . .
C18 C 0.16397(19) 1.0191(4) 0.37960(16) 0.0462(10) Uani 1 1 d . . .
H18 H 0.1699 1.1033 0.3977 0.055 Uiso 1 1 calc R . .
C19 C 0.1975(2) 0.9902(4) 0.34721(17) 0.0520(10) Uani 1 1 d . . .
H19 H 0.2256 1.0558 0.3436 0.062 Uiso 1 1 calc R . .
C20 C 0.18975(19) 0.8676(4) 0.32086(15) 0.0476(10) Uani 1 1 d . . .
H20 H 0.2124 0.8494 0.2993 0.057 Uiso 1 1 calc R . .
C21 C 0.1485(2) 0.7709(5) 0.32616(18) 0.0601(12) Uani 1 1 d . . .
H21 H 0.1434 0.6864 0.3084 0.072 Uiso 1 1 calc R . .
C22 C 0.1145(2) 0.7983(4) 0.35785(17) 0.0540(11) Uani 1 1 d . . .
H22 H 0.0863 0.7322 0.3611 0.065 Uiso 1 1 calc R . .
C23 C -0.02574(17) 1.3133(3) 0.50639(14) 0.0344(8) Uani 1 1 d . A .
C24 C -0.08349(18) 1.3658(4) 0.46561(16) 0.0432(9) Uani 1 1 d . . .
C25 C -0.1224(2) 1.4617(4) 0.4754(2) 0.0634(13) Uani 1 1 d . A .
H25 H -0.1611 1.4899 0.4473 0.076 Uiso 1 1 calc R . .
C26 C -0.1040(3) 1.5142(4) 0.5257(3) 0.0722(15) Uani 1 1 d . . .
C27 C -0.0479(3) 1.4741(4) 0.5673(2) 0.0642(13) Uani 1 1 d . A .
H27 H -0.0356 1.5121 0.6020 0.077 Uiso 1 1 calc R . .
C28 C -0.00926(19) 1.3765(4) 0.55765(15) 0.0432(9) Uani 1 1 d . . .
N1 N -0.02493(12) 0.9829(3) 0.41661(10) 0.0276(6) Uani 1 1 d . . .
N2 N -0.09736(12) 1.0152(3) 0.48527(11) 0.0292(6) Uani 1 1 d . . .
N3 N -0.1037(2) 1.3234(3) 0.40801(16) 0.0595(10) Uani 1 1 d . . .
N5 N 0.0531(2) 1.3458(4) 0.60335(16) 0.0619(11) Uani 1 1 d . A .
O1 O 0.00807(11) 1.2163(2) 0.49727(9) 0.0373(6) Uani 1 1 d . . .
O2 O -0.0619(2) 1.2986(4) 0.39202(13) 0.0773(10) Uani 1 1 d . . .
O3 O -0.16165(17) 1.3192(4) 0.37996(15) 0.0993(13) Uani 1 1 d . . .
N4A N -0.1418(14) 1.610(3) 0.5487(14) 0.091(6) Uani 0.50(4) 1 d PU A 1
O4A O -0.1829(11) 1.662(2) 0.5124(13) 0.116(6) Uani 0.50(4) 1 d PU A 1
O5A O -0.1301(10) 1.627(3) 0.5944(12) 0.127(7) Uani 0.50(4) 1 d PU A 1
N4B N -0.1449(15) 1.632(3) 0.5243(12) 0.090(6) Uani 0.50(4) 1 d PU A 2
O4B O -0.1922(10) 1.675(2) 0.4821(13) 0.104(6) Uani 0.50(4) 1 d PU A 2
O5B O -0.1280(11) 1.687(3) 0.5691(11) 0.138(7) Uani 0.50(4) 1 d PU A 2
O6 O 0.0541(2) 1.3522(4) 0.64924(14) 0.1057(14) Uani 1 1 d . . .
O7 O 0.09957(17) 1.3208(3) 0.59340(14) 0.0768(10) Uani 1 1 d . . .
Sn1 Sn 0.0000 1.0000 0.5000 0.02575(11) Uani 1 2 d S . .
C29 C 0.0000 0.6265(7) 0.7500 0.183(5) Uani 1 2 d SDU . .
H29 H 0.0450(5) 0.6490(9) 0.7602(4) 0.220 Uiso 0.50 1 d PD . .
Cl1 Cl 0.0000 0.4608(3) 0.7500 0.1588(13) Uani 1 2 d SDU . .
Cl2 Cl -0.0348(5) 0.6973(8) 0.6904(3) 0.269(4) Uani 0.50 1 d PDU . .
Cl3 Cl -0.01523(18) 0.7085(4) 0.79680(16) 0.1044(12) Uani 0.50 1 d PDU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 C10 126.2(3) . .
N1 C1 C2 107.0(3) . .
C10 C1 C2 126.7(3) . .
C3 C2 C1 108.9(3) . .
C3 C2 H2 125.6 . .
C1 C2 H2 125.6 . .
C2 C3 C4 108.2(3) . .
C2 C3 H3 125.9 . .
C4 C3 H3 125.9 . .
N1 C4 C5 126.1(3) . .
N1 C4 C3 107.6(3) . .
C5 C4 C3 126.3(3) . .
C4 C5 C6 125.8(3) . .
C4 C5 C11 118.0(3) . .
C6 C5 C11 116.1(3) . .
N2 C6 C5 126.1(3) . .
N2 C6 C7 107.8(3) . .
C5 C6 C7 126.0(3) . .
C8 C7 C6 107.9(3) . .
C8 C7 H7 126.0 . .
C6 C7 H7 126.0 . .
C7 C8 C9 108.6(3) . .
C7 C8 H8 125.7 . .
C9 C8 H8 125.7 . .
N2 C9 C10 126.4(3) . 5_576
N2 C9 C8 107.2(3) . .
C10 C9 C8 126.3(3) 5_576 .
C9 C10 C1 125.9(3) 5_576 .
C9 C10 C17 117.2(3) 5_576 .
C1 C10 C17 116.9(3) . .
C12 C11 C16 119.0(3) . .
C12 C11 C5 121.7(3) . .
C16 C11 C5 119.3(3) . .
C11 C12 C13 120.1(4) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C14 C13 C12 120.6(4) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C15 119.6(4) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C14 C15 C16 120.4(4) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C11 C16 C15 120.4(4) . .
C11 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C18 C17 C22 118.8(3) . .
C18 C17 C10 120.8(3) . .
C22 C17 C10 120.4(3) . .
C17 C18 C19 119.8(4) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C20 C19 C18 120.9(4) . .
C20 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
C19 C20 C21 119.8(4) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C20 C21 C22 120.1(4) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C21 C22 C17 120.6(4) . .
C21 C22 H22 119.7 . .
C17 C22 H22 119.7 . .
O1 C23 C28 123.9(3) . .
O1 C23 C24 123.0(3) . .
C28 C23 C24 113.1(3) . .
C25 C24 C23 123.8(4) . .
C25 C24 N3 115.9(4) . .
C23 C24 N3 120.2(3) . .
C26 C25 C24 119.2(4) . .
C26 C25 H25 120.4 . .
C24 C25 H25 120.4 . .
C25 C26 C27 121.4(4) . .
C25 C26 N4B 109.7(13) . .
C27 C26 N4B 127.9(13) . .
C25 C26 N4A 129.3(13) . .
C27 C26 N4A 109.0(13) . .
N4B C26 N4A 25.3(12) . .
C26 C27 C28 119.4(4) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C27 C28 C23 123.0(4) . .
C27 C28 N5 116.4(4) . .
C23 C28 N5 120.5(4) . .
C4 N1 C1 108.4(3) . .
C4 N1 Sn1 126.0(2) . .
C1 N1 Sn1 125.5(2) . .
C6 N2 C9 108.4(3) . .
C6 N2 Sn1 125.9(2) . .
C9 N2 Sn1 125.4(2) . .
O2 N3 O3 125.0(5) . .
O2 N3 C24 118.1(4) . .
O3 N3 C24 116.9(4) . .
O7 N5 O6 124.7(5) . .
O7 N5 C28 118.6(4) . .
O6 N5 C28 116.6(5) . .
C23 O1 Sn1 130.6(2) . .
O4A N4A O5A 126(3) . .
O4A N4A C26 108(2) . .
O5A N4A C26 126(2) . .
O5B N4B O4B 123(2) . .
O5B N4B C26 112(2) . .
O4B N4B C26 125.0(18) . .
N2 Sn1 N2 179.999(1) 5_576 .
N2 Sn1 N1 89.87(10) 5_576 5_576
N2 Sn1 N1 90.13(10) . 5_576
N2 Sn1 N1 90.12(10) 5_576 .
N2 Sn1 N1 89.88(10) . .
N1 Sn1 N1 180.00(13) 5_576 .
N2 Sn1 O1 91.28(9) 5_576 5_576
N2 Sn1 O1 88.73(9) . 5_576
N1 Sn1 O1 91.81(9) 5_576 5_576
N1 Sn1 O1 88.18(9) . 5_576
N2 Sn1 O1 88.72(9) 5_576 .
N2 Sn1 O1 91.28(9) . .
N1 Sn1 O1 88.19(9) 5_576 .
N1 Sn1 O1 91.81(9) . .
O1 Sn1 O1 180.0 5_576 .
Cl1 C29 Cl2 115.1(4) . 2_556
Cl1 C29 Cl2 115.1(4) . .
Cl2 C29 Cl2 129.8(8) 2_556 .
Cl1 C29 Cl3 119.1(3) . 2_556
Cl2 C29 Cl3 112.4(4) 2_556 2_556
Cl2 C29 Cl3 37.4(3) . 2_556
Cl1 C29 Cl3 119.1(3) . .
Cl2 C29 Cl3 37.4(3) 2_556 .
Cl2 C29 Cl3 112.4(4) . .
Cl3 C29 Cl3 121.8(5) 2_556 .
Cl1 C29 H29 103.1(6) . .
Cl2 C29 H29 65.8(6) 2_556 .
Cl2 C29 H29 102.6(6) . .
Cl3 C29 H29 65.3(6) 2_556 .
Cl3 C29 H29 101.4(6) . .
Cl3 Cl2 C29 72.2(4) 2_556 .
Cl2 Cl3 C29 70.4(3) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.381(4) .
C1 C10 1.399(5) .
C1 C2 1.421(5) .
C2 C3 1.337(5) .
C2 H2 0.9300 .
C3 C4 1.420(5) .
C3 H3 0.9300 .
C4 N1 1.380(4) .
C4 C5 1.391(5) .
C5 C6 1.407(5) .
C5 C11 1.492(4) .
C6 N2 1.378(4) .
C6 C7 1.426(5) .
C7 C8 1.346(5) .
C7 H7 0.9300 .
C8 C9 1.428(5) .
C8 H8 0.9300 .
C9 N2 1.382(4) .
C9 C10 1.392(5) 5_576
C10 C9 1.392(5) 5_576
C10 C17 1.489(4) .
C11 C12 1.378(5) .
C11 C16 1.381(5) .
C12 C13 1.385(5) .
C12 H12 0.9300 .
C13 C14 1.367(6) .
C13 H13 0.9300 .
C14 C15 1.368(6) .
C14 H14 0.9300 .
C15 C16 1.383(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.377(5) .
C17 C22 1.381(5) .
C18 C19 1.390(5) .
C18 H18 0.9300 .
C19 C20 1.356(5) .
C19 H19 0.9300 .
C20 C21 1.367(6) .
C20 H20 0.9300 .
C21 C22 1.380(5) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 O1 1.294(4) .
C23 C28 1.407(5) .
C23 C24 1.410(5) .
C24 C25 1.374(6) .
C24 N3 1.477(5) .
C25 C26 1.339(7) .
C25 H25 0.9300 .
C26 C27 1.359(7) .
C26 N4B 1.46(3) .
C26 N4A 1.55(3) .
C27 C28 1.379(6) .
C27 H27 0.9300 .
C28 N5 1.470(5) .
N1 Sn1 2.074(2) .
N2 Sn1 2.071(3) .
N3 O2 1.206(5) .
N3 O3 1.215(4) .
N5 O7 1.206(5) .
N5 O6 1.220(5) .
O1 Sn1 2.108(2) .
N4A O4A 1.15(3) .
N4A O5A 1.15(2) .
N4B O5B 1.22(3) .
N4B O4B 1.27(3) .
Sn1 N2 2.071(3) 5_576
Sn1 N1 2.074(2) 5_576
Sn1 O1 2.108(2) 5_576
C29 Cl1 1.606(6) .
C29 Cl2 1.616(5) 2_556
C29 Cl2 1.616(5) .
C29 Cl3 1.632(4) 2_556
C29 Cl3 1.632(4) .
C29 H29 0.961(11) .
Cl2 Cl3 1.042(9) 2_556
Cl3 Cl2 1.042(9) 2_556
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C27 H27 Cl2 0.93 2.96 3.850(9) 160.0 1_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -1.3(4) . .
C10 C1 C2 C3 175.9(4) . .
C1 C2 C3 C4 1.1(4) . .
C2 C3 C4 N1 -0.5(4) . .
C2 C3 C4 C5 -178.6(3) . .
N1 C4 C5 C6 3.3(5) . .
C3 C4 C5 C6 -178.9(3) . .
N1 C4 C5 C11 -175.4(3) . .
C3 C4 C5 C11 2.5(5) . .
C4 C5 C6 N2 -5.0(6) . .
C11 C5 C6 N2 173.7(3) . .
C4 C5 C6 C7 171.2(3) . .
C11 C5 C6 C7 -10.2(5) . .
N2 C6 C7 C8 -0.6(4) . .
C5 C6 C7 C8 -177.4(4) . .
C6 C7 C8 C9 -0.3(5) . .
C7 C8 C9 N2 1.2(4) . .
C7 C8 C9 C10 -179.1(4) . 5_576
N1 C1 C10 C9 -2.8(6) . 5_576
C2 C1 C10 C9 -179.4(4) . 5_576
N1 C1 C10 C17 175.7(3) . .
C2 C1 C10 C17 -0.9(5) . .
C4 C5 C11 C12 -62.9(4) . .
C6 C5 C11 C12 118.3(4) . .
C4 C5 C11 C16 116.7(4) . .
C6 C5 C11 C16 -62.1(4) . .
C16 C11 C12 C13 -0.1(5) . .
C5 C11 C12 C13 179.4(3) . .
C11 C12 C13 C14 -0.5(6) . .
C12 C13 C14 C15 0.9(6) . .
C13 C14 C15 C16 -0.7(7) . .
C12 C11 C16 C15 0.3(6) . .
C5 C11 C16 C15 -179.3(4) . .
C14 C15 C16 C11 0.2(7) . .
C9 C10 C17 C18 -68.6(5) 5_576 .
C1 C10 C17 C18 112.8(4) . .
C9 C10 C17 C22 110.9(4) 5_576 .
C1 C10 C17 C22 -67.7(5) . .
C22 C17 C18 C19 0.4(6) . .
C10 C17 C18 C19 179.9(4) . .
C17 C18 C19 C20 -0.4(6) . .
C18 C19 C20 C21 -0.1(6) . .
C19 C20 C21 C22 0.5(7) . .
C20 C21 C22 C17 -0.5(7) . .
C18 C17 C22 C21 0.0(6) . .
C10 C17 C22 C21 -179.5(4) . .
O1 C23 C24 C25 175.3(4) . .
C28 C23 C24 C25 -4.3(5) . .
O1 C23 C24 N3 -7.9(5) . .
C28 C23 C24 N3 172.5(3) . .
C23 C24 C25 C26 3.0(7) . .
N3 C24 C25 C26 -174.0(4) . .
C24 C25 C26 C27 -0.3(7) . .
C24 C25 C26 N4B 168.8(14) . .
C24 C25 C26 N4A -172.6(15) . .
C25 C26 C27 C28 -0.5(7) . .
N4B C26 C27 C28 -167.5(16) . .
N4A C26 C27 C28 173.2(12) . .
C26 C27 C28 C23 -1.2(6) . .
C26 C27 C28 N5 175.5(4) . .
O1 C23 C28 C27 -176.1(4) . .
C24 C23 C28 C27 3.5(5) . .
O1 C23 C28 N5 7.3(5) . .
C24 C23 C28 N5 -173.2(3) . .
C5 C4 N1 C1 177.8(3) . .
C3 C4 N1 C1 -0.4(4) . .
C5 C4 N1 Sn1 -0.4(5) . .
C3 C4 N1 Sn1 -178.6(2) . .
C10 C1 N1 C4 -176.2(3) . .
C2 C1 N1 C4 1.0(4) . .
C10 C1 N1 Sn1 2.1(5) . .
C2 C1 N1 Sn1 179.3(2) . .
C5 C6 N2 C9 178.1(3) . .
C7 C6 N2 C9 1.4(4) . .
C5 C6 N2 Sn1 3.6(5) . .
C7 C6 N2 Sn1 -173.1(2) . .
C10 C9 N2 C6 178.7(3) 5_576 .
C8 C9 N2 C6 -1.5(4) . .
C10 C9 N2 Sn1 -6.8(5) 5_576 .
C8 C9 N2 Sn1 173.0(2) . .
C25 C24 N3 O2 144.6(4) . .
C23 C24 N3 O2 -32.5(5) . .
C25 C24 N3 O3 -33.8(5) . .
C23 C24 N3 O3 149.1(4) . .
C27 C28 N5 O7 -144.1(4) . .
C23 C28 N5 O7 32.7(5) . .
C27 C28 N5 O6 33.5(5) . .
C23 C28 N5 O6 -149.7(4) . .
C28 C23 O1 Sn1 92.6(4) . .
C24 C23 O1 Sn1 -86.9(4) . .
C25 C26 N4A O4A -20(3) . .
C27 C26 N4A O4A 167.3(18) . .
N4B C26 N4A O4A 25(4) . .
C25 C26 N4A O5A 161(2) . .
C27 C26 N4A O5A -12(3) . .
N4B C26 N4A O5A -154(7) . .
C25 C26 N4B O5B -176.8(19) . .
C27 C26 N4B O5B -9(3) . .
N4A C26 N4B O5B 39(4) . .
C25 C26 N4B O4B 2(3) . .
C27 C26 N4B O4B 170.4(17) . .
N4A C26 N4B O4B -143(7) . .
C6 N2 Sn1 N2 70.9(5) . 5_576
C9 N2 Sn1 N2 -102.6(6) . 5_576
C6 N2 Sn1 N1 179.1(3) . 5_576
C9 N2 Sn1 N1 5.5(3) . 5_576
C6 N2 Sn1 N1 -0.9(3) . .
C9 N2 Sn1 N1 -174.5(3) . .
C6 N2 Sn1 O1 -89.1(3) . 5_576
C9 N2 Sn1 O1 97.4(3) . 5_576
C6 N2 Sn1 O1 90.9(3) . .
C9 N2 Sn1 O1 -82.7(3) . .
C4 N1 Sn1 N2 179.4(2) . 5_576
C1 N1 Sn1 N2 1.5(2) . 5_576
C4 N1 Sn1 N2 -0.6(2) . .
C1 N1 Sn1 N2 -178.5(2) . .
C4 N1 Sn1 N1 171.8(5) . 5_576
C1 N1 Sn1 N1 -6.1(8) . 5_576
C4 N1 Sn1 O1 88.2(2) . 5_576
C1 N1 Sn1 O1 -89.8(2) . 5_576
C4 N1 Sn1 O1 -91.8(2) . .
C1 N1 Sn1 O1 90.2(2) . .
C23 O1 Sn1 N2 -155.2(3) . 5_576
C23 O1 Sn1 N2 24.8(3) . .
C23 O1 Sn1 N1 -65.3(3) . 5_576
C23 O1 Sn1 N1 114.7(3) . .
C23 O1 Sn1 O1 164(3) . 5_576
Cl1 C29 Cl2 Cl3 -105.7(6) . 2_556
Cl2 C29 Cl2 Cl3 74.3(6) 2_556 2_556
Cl3 C29 Cl2 Cl3 113.5(6) . 2_556
Cl1 C29 Cl3 Cl2 94.1(6) . 2_556
Cl2 C29 Cl3 Cl2 -126.8(9) . 2_556
Cl3 C29 Cl3 Cl2 -85.9(6) 2_556 2_556
